2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide

C12H12N4O2 — CID 43382542

IUPAC2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CN1C(=O)Cc2cc(N)ccc21
InChIInChI=1S/C12H12N4O2/c13-3-4-15-11(17)7-16-10-2-1-9(14)5-8(10)6-12(16)18/h1-2,5H,4,6-7,14H2,(H,15,17)
InChIKeyMDTPOJATCLIUPK-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.20
Rot. Bonds3

About 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide

2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide (PubChem CID 43382542) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide
PubChem CID43382542
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CN1C(=O)Cc2cc(N)ccc21
InChIInChI=1S/C12H12N4O2/c13-3-4-15-11(17)7-16-10-2-1-9(14)5-8(10)6-12(16)18/h1-2,5H,4,6-7,14H2,(H,15,17)
InChIKeyMDTPOJATCLIUPK-UHFFFAOYSA-N
XLogP-0.20
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide (CID 43382542) is 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide is N#CCNC(=O)CN1C(=O)Cc2cc(N)ccc21.
What is the InChIKey of 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide?
The InChIKey is MDTPOJATCLIUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-3-4-15-11(17)7-16-10-2-1-9(14)5-8(10)6-12(16)18/h1-2,5H,4,6-7,14H2,(H,15,17).
What are the key properties of 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide?
2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide has a molecular weight of 244.25 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 43382542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).